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  <div class="section" id="input-script-parameters">
<h1>Input script parameters<a class="headerlink" href="#input-script-parameters" title="Permalink to this headline">¶</a></h1>
<p>This is a list of the input parameter names recognized by
calc_diatom_scan.py.</p>
<div class="section" id="global-metadata-parameters">
<h2>Global metadata parameters<a class="headerlink" href="#global-metadata-parameters" title="Permalink to this headline">¶</a></h2>
<ul class="simple">
<li><p><strong>branch</strong>: assigns a group/branch descriptor to the calculation
which can help with parsing results later. Default value is ‘main’.</p></li>
</ul>
</div>
<div class="section" id="command-lines-for-lammps-and-mpi">
<h2>Command lines for LAMMPS and MPI<a class="headerlink" href="#command-lines-for-lammps-and-mpi" title="Permalink to this headline">¶</a></h2>
<p>Provides the external commands for running LAMMPS and MPI.</p>
<ul class="simple">
<li><p><strong>lammps_command</strong>: the path to the executable for running LAMMPS on
your system. Don’t include command line options.</p></li>
<li><p><strong>mpi_command</strong>: the path to the MPI executable and any command line
options to use for calling LAMMPS to run in parallel on your system.
Default value is None (run LAMMPS as a serial process).</p></li>
</ul>
</div>
<div class="section" id="potential-definition-and-directory-containing-associated-files">
<h2>Potential definition and directory containing associated files<a class="headerlink" href="#potential-definition-and-directory-containing-associated-files" title="Permalink to this headline">¶</a></h2>
<p>Provides the information associated with an interatomic potential
implemented for LAMMPS.</p>
<ul class="simple">
<li><p><strong>potential_file</strong>: the path to the potential_LAMMPS data model used
by atomman to generate the proper LAMMPS commands for an interatomic
potential.</p></li>
<li><p><strong>potential_dir</strong>: the path to the directory containing any potential
artifacts (eg. eam.alloy setfl files) that are used. If not given,
then any required files are expected to be in the working directory
where the calculation is executed.</p></li>
</ul>
</div>
<div class="section" id="units-for-input-output-values">
<h2>Units for input/output values<a class="headerlink" href="#units-for-input-output-values" title="Permalink to this headline">¶</a></h2>
<p>Specifies the units for various physical quantities to use when saving
values to the results record file. Also used as the default units for
parameters in this input parameter file.</p>
<ul class="simple">
<li><p><strong>length_unit</strong>: defines the unit of length for results, and input
parameters if not directly specified. Default value is ‘angstrom’.</p></li>
<li><p><strong>energy_unit</strong>: defines the unit of energy for results, and input
parameters if not directly specified. Default value is ‘eV’.</p></li>
<li><p><strong>pressure_unit</strong>: defines the unit of pressure for results, and
input parameters if not directly specified. Default value is ‘GPa’.</p></li>
<li><p><strong>force_unit</strong>: defines the unit of pressure for results, and input
parameters if not directly specified. Default value is ‘eV/angstrom’.</p></li>
</ul>
</div>
<div class="section" id="run-parameters">
<h2>Run Parameters<a class="headerlink" href="#run-parameters" title="Permalink to this headline">¶</a></h2>
<p>Provides parameters specific to the calculation at hand.</p>
<ul class="simple">
<li><p><strong>symbols</strong>: the one or two model symbols to perform the scan for</p></li>
<li><p><strong>minimum_r</strong>: specifies the minimum interatomic spacing, r, for the
scan. Default value is ‘0.02 angstrom’.</p></li>
<li><p><strong>maximum_r</strong>: specifies the maximum interatomic spacing, r, for the
scan. Default value is ‘6.0 angstrom’.</p></li>
<li><p><strong>number_of_steps_r</strong>: specifies the number of interatomic spacing
values, r, to use. Default value is 300.</p></li>
</ul>
</div>
</div>


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  <h3><a href="../../index.html">Table of Contents</a></h3>
  <ul>
<li><a class="reference internal" href="#">Input script parameters</a><ul>
<li><a class="reference internal" href="#global-metadata-parameters">Global metadata parameters</a></li>
<li><a class="reference internal" href="#command-lines-for-lammps-and-mpi">Command lines for LAMMPS and MPI</a></li>
<li><a class="reference internal" href="#potential-definition-and-directory-containing-associated-files">Potential definition and directory containing associated files</a></li>
<li><a class="reference internal" href="#units-for-input-output-values">Units for input/output values</a></li>
<li><a class="reference internal" href="#run-parameters">Run Parameters</a></li>
</ul>
</li>
</ul>

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